2-[[(1S,2S)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol

C60H20F68N2O2 — CID 136776481

About 2-[[(1S,2S)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol

2-[[(1S,2S)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol (PubChem CID 136776481) has the molecular formula C60H20F68N2O2 and a molecular weight of 2092.70 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol.

Molecular Properties

• Compound Name: 2-[[(1S,2S)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol
• PubChem CID: 136776481
• Molecular Formula: C60H20F68N2O2
• Molecular Weight: 2092.70 g/mol
• Exact Mass: 2092.04
• IUPAC Name: 2-[[(1S,2S)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol
• SMILES: Oc1c(/C=N/[C@@H](c2ccccc2)[C@@H](/N=C/c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2O)c2ccccc2)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C60H20F68N2O2/c61-29(62,33(69,70)37(77,78)41(85,86)45(93,94)49(101,102)53(109,110)57(117,118)119)21-11-19(27(131)23(13-21)31(65,66)35(73,74)39(81,82)43(89,90)47(97,98)51(105,106)55(113,114)59(123,124)125)15-129-25(17-7-3-1-4-8-17)26(18-9-5-2-6-10-18)130-16-20-12-22(30(63,64)34(71,72)38(79,80)42(87,88)46(95,96)50(103,104)54(111,112)58(120,121)122)14-24(28(20)132)32(67,68)36(75,76)40(83,84)44(91,92)48(99,100)52(107,108)56(115,116)60(126,127)128/h1-16,25-26,131-132H/b129-15+,130-16+/t25-,26-/m0/s1
• InChIKey: OCXWNCLOCMATFG-MSIVTWMRSA-N
• XLogP: 27.98
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 35
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2092.70
LogP ≤ 5	27.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol?

The IUPAC name of 2-[[(1S,2S)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol (CID 136776481) is 2-[[(1S,2S)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol.

What is the SMILES notation for 2-[[(1S,2S)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol?

The canonical SMILES for 2-[[(1S,2S)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol is Oc1c(/C=N/[C@@H](c2ccccc2)[C@@H](/N=C/c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2O)c2ccccc2)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-[[(1S,2S)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol?

The InChIKey is OCXWNCLOCMATFG-MSIVTWMRSA-N. The full InChI is InChI=1S/C60H20F68N2O2/c61-29(62,33(69,70)37(77,78)41(85,86)45(93,94)49(101,102)53(109,110)57(117,118)119)21-11-19(27(131)23(13-21)31(65,66)35(73,74)39(81,82)43(89,90)47(97,98)51(105,106)55(113,114)59(123,124)125)15-129-25(17-7-3-1-4-8-17)26(18-9-5-2-6-10-18)130-16-20-12-22(30(63,64)34(71,72)38(79,80)42(87,88)46(95,96)50(103,104)54(111,112)58(120,121)122)14-24(28(20)132)32(67,68)36(75,76)40(83,84)44(91,92)48(99,100)52(107,108)56(115,116)60(126,127)128/h1-16,25-26,131-132H/b129-15+,130-16+/t25-,26-/m0/s1.

What are the key properties of 2-[[(1S,2S)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol?

2-[[(1S,2S)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol has a molecular weight of 2092.70 g/mol, XLogP of 27.98, 35 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2S)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol is sourced from PubChem (CID 136776481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).